CID 3011818

Tyrosine, n-acetyl-o-[7-(5-methyl-2-thienyl)-7-oxoheptyl]-, methyl ester

Structural Information

Molecular Formula
C24H31NO5S
SMILES
CC1=CC=C(S1)C(=O)CCCCCCOC2=CC=C(C=C2)CC(C(=O)OC)NC(=O)C
InChI
InChI=1S/C24H31NO5S/c1-17-9-14-23(31-17)22(27)8-6-4-5-7-15-30-20-12-10-19(11-13-20)16-21(24(28)29-3)25-18(2)26/h9-14,21H,4-8,15-16H2,1-3H3,(H,25,26)
InChIKey
DWPSBRNZGKTJAP-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-3-[4-[7-(5-methylthiophen-2-yl)-7-oxoheptoxy]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.1923 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.19958 212.4
[M+Na]+ 468.18152 214.4
[M-H]- 444.18502 217.9
[M+NH4]+ 463.22612 222.9
[M+K]+ 484.15546 211.1
[M+H-H2O]+ 428.18956 203.8
[M+HCOO]- 490.19050 227.5
[M+CH3COO]- 504.20615 232.1
[M+Na-2H]- 466.16697 205.6
[M]+ 445.19175 220.5
[M]- 445.19285 220.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.